Exploration of the Physical and Mechanical Properties of Thianthrene Nanostructures by Using Scigress
محورهای موضوعی : Smart & Advanced Materials
Hassan Ghalami Bavil Olyaee
1
,
Husam Jawad Oraibi Altaie
2
1 - Islamic Azad University-South Tehran Branch
2 - Islamic Azad University-South Tehran Branch
کلید واژه: Thianthrene, UV, IR, NMR, Scigress,
چکیده مقاله :
Thianthrene and its derivatives have attracted considerable attention in the realm of organic semiconductors owing to their intriguing electronic and optical properties. This paper offers a comprehensive examination of Thianthrene, concentrating on its principal features, including its highest occupied molecular orbital (HOMO) at -8.03 eV, lowest unoccupied molecular orbital (LUMO) at -0.46 eV, ultraviolet (UV) absorption spectrum, and infrared (IR) spectroscopy data. The inquiry, utilizing data derived from Scigress, unveils crucial insights into the electronic structure and spectroscopic traits of Thianthrene and its derivatives. The UV absorption spectrum at 160 nm provides glimpses into the optical attributes and potential applications in optoelectronic devices like OLEDs. Moreover, the IR spectroscopy data illuminates the molecular vibrations and structural attributes of Thianthrene, facilitating the understanding of its chemical reactivity and potential strategies for functionalization. Overall, the results underscore Thianthrene's significance as a promising contender for organic semiconductor materials and highlight avenues for further exploration and development in this domain. Additionally, the ultimate heat of formation of Thianthrene is computed using computational modeling techniques offered by Scigress, yielding a value of 56.4736 kcal/mol. This calculated heat of formation furnishes critical thermodynamic data, contributing to a more profound understanding of Thianthrene's stability and reactivity in various chemical environments.
Thianthrene and its derivatives have attracted considerable attention in the realm of organic semiconductors owing to their intriguing electronic and optical properties. This paper offers a comprehensive examination of Thianthrene, concentrating on its principal features, including its highest occupied molecular orbital (HOMO) at -8.03 eV, lowest unoccupied molecular orbital (LUMO) at -0.46 eV, ultraviolet (UV) absorption spectrum, and infrared (IR) spectroscopy data. The inquiry, utilizing data derived from Scigress, unveils crucial insights into the electronic structure and spectroscopic traits of Thianthrene and its derivatives. The UV absorption spectrum at 160 nm provides glimpses into the optical attributes and potential applications in optoelectronic devices like OLEDs. Moreover, the IR spectroscopy data illuminates the molecular vibrations and structural attributes of Thianthrene, facilitating the understanding of its chemical reactivity and potential strategies for functionalization. Overall, the results underscore Thianthrene's significance as a promising contender for organic semiconductor materials and highlight avenues for further exploration and development in this domain. Additionally, the ultimate heat of formation of Thianthrene is computed using computational modeling techniques offered by Scigress, yielding a value of 56.4736 kcal/mol. This calculated heat of formation furnishes critical thermodynamic data, contributing to a more profound understanding of Thianthrene's stability and reactivity in various chemical environments.
1. Karolis Leitonas, Oxygen sensing properties of thianthrene and phenothiazine derivatives exhibiting room temperature phosphorescence: Effect of substitution of phenothiazine moieties, Sensors and Actuators B: Chemical, Volume 345, 15 October 2021, 130369
2. Simone Fratini, Charge transport in high-mobility conjugated polymers and molecular semiconductors, Nature Materials ,volume 19, pages 491–502 (2020)
3. Kou P. Kawahara, One-step synthesis of polycyclic thianthrenes from unfunctionalized aromatics by thia-APEX reactions, Org. Chem. Front., 2023, 10, 1880-1889
4. Ausra Tomkeviciene, Bipolar thianthrene derivatives exhibiting room temperature phosphorescence for oxygen sensing, Dyes and Pigments, Volume 170, November 2019, 107605
5. Zhiqiang Yang, Efficient Room-Temperature Phosphorescence from Discrete Molecules Based on Thianthrene Derivatives for Oxygen Sensing and Detection, Sec. Chemical Physics and Physical Chemistry, Volume 9 - 2021
6. Kan Hatakeyama-Sato, Thianthrene polymers as 4 V-class organic mediators for redox targeting reaction with LiMn2O4 in flow batteries, Published: 07 April 2023
7. Huan Meng, Organothianthrenium salts: synthesis and utilization, 20 Feb 2024
8. Junting Chen, Regio- and Stereoselective Thianthrenation of Olefins To Access Versatile Alkenyl Electrophiles, 29 November 2019
9. Chul-Ho Yun, Light-driven biocatalytic oxidation Chem. Sci., 2022, 13, 12260-12279
10. https://dspace.mit.edu/handle/1721.1/123196https://pubs.rsc.org/en/content/articlelanding/2023/qo/d2qo02058k
